2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid

C18H26O4 — CID 91517584

IUPAC2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid
SMILESCC(C)=CCCC(C)=CCC1(CC(=O)O)CC(O)C=CC1=O
InChIInChI=1S/C18H26O4/c1-13(2)5-4-6-14(3)9-10-18(12-17(21)22)11-15(19)7-8-16(18)20/h5,7-9,15,19H,4,6,10-12H2,1-3H3,(H,21,22)
InChIKeyFYHIFNANGZTAMJ-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.42
Rot. Bonds7

About 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid

2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid (PubChem CID 91517584) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid
PubChem CID91517584
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid
SMILESCC(C)=CCCC(C)=CCC1(CC(=O)O)CC(O)C=CC1=O
InChIInChI=1S/C18H26O4/c1-13(2)5-4-6-14(3)9-10-18(12-17(21)22)11-15(19)7-8-16(18)20/h5,7-9,15,19H,4,6,10-12H2,1-3H3,(H,21,22)
InChIKeyFYHIFNANGZTAMJ-UHFFFAOYSA-N
XLogP3.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
1-[1-(3,7-dimethylocta-2,6-dienyl)cyclopropyl]ethanone
CID 68613852
1-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanone
CID 59350120
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid
CID 12648855
methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate
CID 73025982
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate
CID 138990017
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
CID 71735596
(4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 132915530
[(1R,9S)-1-(2,6-dimethylhepta-1,5-dienyl)-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] cyclopentanecarboxylate
CID 123918224
(1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 171355596

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid (CID 91517584) is 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid is CC(C)=CCCC(C)=CCC1(CC(=O)O)CC(O)C=CC1=O.
What is the InChIKey of 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid?
The InChIKey is FYHIFNANGZTAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-13(2)5-4-6-14(3)9-10-18(12-17(21)22)11-15(19)7-8-16(18)20/h5,7-9,15,19H,4,6,10-12H2,1-3H3,(H,21,22).
What are the key properties of 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid?
2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid has a molecular weight of 306.40 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 91517584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).